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The crystal and molecular structure of (P,P′,P″,P‴-tetraphenyl)-1,1,2,2-ethane-tetraphosphinic acid tetraisopropylester has been determined from single-crystal MoKa diffractometer data. The crystals are monoclinic with space group C 2/c, Ζ = 4, a = 2054.5(9), b = 1189.8(5), c = 1800.8(8) pm, β = 110.07(3)°. The structure was solved by direct methods and refined to R = 0.046. A 250 ps-vacuo-trajectory was calculated using the Molecular Dynamics program GROMOS. Structural data and MD results are compared to NMR spectroscopic data. A Karplus-type relation was confirmed for coupling constants  3 J PP .

zeitschrift für naturforschung b

Kristallstruktur und molekulare Dynamik eines Stereoisomeren von (P,P′,P″,P‴-Tetraphenyl)-1,1,2,2-ethantetrakisphosphinsäuretetraisopropylester / Crystal Structure and Molecular Dynamics of a Stereoisomer of (P,P′,P″,P‴-Tetraphenyl)-1,1,2,2-ethane-tetraphosphinic Acid Tetraisopropylester